1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C23H15FN2O4S2 — CID 3709533

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3709533) has the molecular formula C23H15FN2O4S2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3709533
• Molecular Formula: C23H15FN2O4S2
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.05
• IUPAC Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: COc1ccccc1C1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C23H15FN2O4S2/c1-30-15-6-3-2-5-13(15)19-18(20(27)16-7-4-10-31-16)21(28)22(29)26(19)23-25-14-9-8-12(24)11-17(14)32-23/h2-11,19,28H,1H3
• InChIKey: CNXAQKRSJVRODJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3709533) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccccc1C1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nc2ccc(F)cc2s1.

What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is CNXAQKRSJVRODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O4S2/c1-30-15-6-3-2-5-13(15)19-18(20(27)16-7-4-10-31-16)21(28)22(29)26(19)23-25-14-9-8-12(24)11-17(14)32-23/h2-11,19,28H,1H3.

What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 466.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3709533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).